2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid

C12H9BrO4S2 — CID 43646395

IUPAC2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccsc2)ccc1Br
InChIInChI=1S/C12H9BrO4S2/c13-11-2-1-9(5-10(11)12(14)15)19(16,17)7-8-3-4-18-6-8/h1-6H,7H2,(H,14,15)
InChIKeyMXLPTONRYPODTM-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.18
Rot. Bonds4

About 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid

2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid (PubChem CID 43646395) has the molecular formula C12H9BrO4S2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid
PubChem CID43646395
Molecular FormulaC12H9BrO4S2
Molecular Weight361.24 g/mol
Exact Mass359.91
IUPAC Name2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccsc2)ccc1Br
InChIInChI=1S/C12H9BrO4S2/c13-11-2-1-9(5-10(11)12(14)15)19(16,17)7-8-3-4-18-6-8/h1-6H,7H2,(H,14,15)
InChIKeyMXLPTONRYPODTM-UHFFFAOYSA-N
XLogP3.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43323123
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CID 102881273
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323160
2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
CID 104797435
4-(thiophen-3-ylmethylsulfonyl)aniline
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CID 14632150
2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019067
2-bromo-5-[(6-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 79263175
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
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CID 78908716

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid (CID 43646395) is 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2ccsc2)ccc1Br.
What is the InChIKey of 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is MXLPTONRYPODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S2/c13-11-2-1-9(5-10(11)12(14)15)19(16,17)7-8-3-4-18-6-8/h1-6H,7H2,(H,14,15).
What are the key properties of 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid?
2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 361.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43646395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).